REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1im3_1_L DATA FIRST_RESID 43 DATA SEQUENCE PWFQIEDNRc YIDNGKLFAR GSIVGNMSRF VFDPKADYGG VGENLYVHAD DATA SEQUENCE DVEFVPGESL KWNVRNLDVM PIFETLALRL VLQGDVIWLR cVPEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 43 P HA 0.000 nan 4.420 nan 0.000 0.216 43 P C 0.000 177.462 177.300 0.270 0.000 1.155 43 P CA 0.000 63.218 63.100 0.197 0.000 0.800 43 P CB 0.000 31.797 31.700 0.162 0.000 0.726 44 W N 2.893 124.265 121.300 0.120 0.000 3.031 44 W HA 0.834 5.494 4.660 0.001 0.000 0.337 44 W C -2.265 174.356 176.519 0.170 0.000 1.187 44 W CA -1.226 56.135 57.345 0.028 0.000 1.166 44 W CB 1.190 30.644 29.460 -0.010 0.000 1.437 44 W HN 0.335 nan 8.180 nan 0.000 0.551 45 F N 0.187 120.247 119.950 0.185 0.000 2.725 45 F HA 0.463 4.991 4.527 0.001 0.000 0.311 45 F C -1.773 174.147 175.800 0.201 0.000 1.121 45 F CA -1.206 56.742 58.000 -0.086 0.000 0.978 45 F CB 0.936 39.856 39.000 -0.134 0.000 1.274 45 F HN 0.509 nan 8.300 nan 0.000 0.440 46 Q N 2.970 123.015 119.800 0.408 0.000 2.305 46 Q HA 0.683 5.023 4.340 -0.001 0.000 0.271 46 Q C -1.637 174.548 176.000 0.310 0.000 1.046 46 Q CA -1.005 54.999 55.803 0.335 0.000 0.798 46 Q CB 2.954 31.870 28.738 0.296 0.000 1.286 46 Q HN 0.817 nan 8.270 nan 0.000 0.435 47 I N 3.167 123.913 120.570 0.294 0.000 2.436 47 I HA -0.015 4.155 4.170 -0.001 0.000 0.289 47 I C 0.815 177.024 176.117 0.153 0.000 1.083 47 I CA 0.206 61.648 61.300 0.237 0.000 1.372 47 I CB 0.588 38.737 38.000 0.248 0.000 1.408 47 I HN 0.820 nan 8.210 nan 0.000 0.516 48 E N 3.422 123.682 120.200 0.101 0.000 2.065 48 E HA -0.002 4.348 4.350 -0.001 0.000 0.191 48 E C -0.141 176.470 176.600 0.018 0.000 0.960 48 E CA 0.596 57.027 56.400 0.051 0.000 0.824 48 E CB 0.299 30.009 29.700 0.017 0.000 0.793 48 E HN 0.595 nan 8.360 nan 0.000 0.459 49 D N -0.640 119.734 120.400 -0.044 0.000 2.490 49 D HA 0.307 4.946 4.640 -0.001 0.000 0.232 49 D C -1.488 174.773 176.300 -0.065 0.000 1.053 49 D CA -0.704 53.257 54.000 -0.065 0.000 0.914 49 D CB 1.315 42.036 40.800 -0.132 0.000 1.431 49 D HN -0.064 nan 8.370 nan 0.000 0.483 50 N N 1.373 120.091 118.700 0.029 0.000 3.357 50 N HA 0.231 4.971 4.740 -0.001 0.000 0.206 50 N C -1.921 173.696 175.510 0.178 0.000 1.458 50 N CA -0.339 52.819 53.050 0.181 0.000 0.776 50 N CB 0.315 38.983 38.487 0.301 0.000 1.626 50 N HN 0.355 nan 8.380 nan 0.000 0.644 51 R N 0.714 121.310 120.500 0.160 0.000 2.771 51 R HA 0.863 5.203 4.340 -0.001 0.000 0.274 51 R C -0.913 175.511 176.300 0.208 0.000 0.987 51 R CA -0.631 55.572 56.100 0.171 0.000 0.908 51 R CB 1.500 31.879 30.300 0.133 0.000 1.213 51 R HN 0.620 nan 8.270 nan 0.000 0.468 52 c N -0.347 118.383 118.600 0.217 0.000 3.288 52 c HA 0.891 5.460 4.570 -0.001 0.000 0.318 52 c C -1.660 172.572 174.090 0.237 0.000 1.356 52 c CA -1.296 55.141 56.329 0.181 0.000 1.359 52 c CB 0.939 43.563 42.510 0.190 0.000 1.688 52 c HN 0.937 nan 8.230 nan 0.000 0.467 53 Y N -1.147 119.240 120.300 0.144 0.000 2.624 53 Y HA 0.838 5.387 4.550 -0.001 0.000 0.334 53 Y C -1.609 174.352 175.900 0.101 0.000 1.155 53 Y CA -1.966 56.193 58.100 0.098 0.000 1.046 53 Y CB 0.625 39.115 38.460 0.051 0.000 1.316 53 Y HN 0.788 nan 8.280 nan 0.000 0.457 54 I N 2.426 123.159 120.570 0.272 0.000 2.378 54 I HA 0.360 4.530 4.170 -0.001 0.000 0.291 54 I C -1.284 174.999 176.117 0.277 0.000 0.992 54 I CA -0.405 60.991 61.300 0.160 0.000 1.154 54 I CB 1.787 39.797 38.000 0.016 0.000 1.315 54 I HN 0.714 nan 8.210 nan 0.000 0.448 55 D N 6.238 126.815 120.400 0.294 0.000 2.389 55 D HA 0.228 4.868 4.640 -0.001 0.000 0.256 55 D C -0.415 175.991 176.300 0.177 0.000 1.239 55 D CA -0.215 53.916 54.000 0.217 0.000 0.925 55 D CB 0.465 41.381 40.800 0.193 0.000 1.145 55 D HN 0.516 nan 8.370 nan 0.000 0.542 56 N N 3.544 122.312 118.700 0.113 0.000 2.643 56 N HA -0.131 4.609 4.740 -0.001 0.000 0.267 56 N C 0.789 176.349 175.510 0.083 0.000 1.158 56 N CA 1.350 54.453 53.050 0.088 0.000 0.684 56 N CB -1.068 37.471 38.487 0.086 0.000 0.879 56 N HN 0.832 nan 8.380 nan 0.000 0.553 57 G N 0.729 109.565 108.800 0.060 0.000 2.309 57 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.286 57 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.286 57 G C -0.077 174.831 174.900 0.015 0.000 1.002 57 G CA 1.276 46.398 45.100 0.036 0.000 0.786 57 G HN 0.758 nan 8.290 nan 0.000 0.511 58 K N -1.123 119.296 120.400 0.032 0.000 2.422 58 K HA 0.659 4.978 4.320 -0.001 0.000 0.251 58 K C -0.789 175.777 176.600 -0.055 0.000 0.933 58 K CA -1.139 55.139 56.287 -0.016 0.000 0.798 58 K CB 2.376 34.910 32.500 0.055 0.000 1.238 58 K HN 0.101 nan 8.250 nan 0.000 0.428 59 L N 2.296 123.376 121.223 -0.239 0.000 2.322 59 L HA 0.582 4.922 4.340 -0.001 0.000 0.279 59 L C -1.603 175.016 176.870 -0.418 0.000 1.036 59 L CA 0.027 54.692 54.840 -0.292 0.000 0.807 59 L CB 0.529 42.365 42.059 -0.371 0.000 1.226 59 L HN 0.504 nan 8.230 nan 0.000 0.433 60 F N 4.263 123.957 119.950 -0.426 0.000 2.536 60 F HA 0.770 5.297 4.527 -0.001 0.000 0.322 60 F C -0.034 175.568 175.800 -0.329 0.000 1.144 60 F CA -0.387 57.334 58.000 -0.465 0.000 0.924 60 F CB 2.046 40.455 39.000 -0.985 0.000 1.181 60 F HN 0.668 nan 8.300 nan 0.000 0.438 61 A N 4.315 127.166 122.820 0.053 0.000 2.427 61 A HA 0.871 5.190 4.320 -0.001 0.000 0.298 61 A C -1.281 176.468 177.584 0.276 0.000 1.036 61 A CA -0.771 51.389 52.037 0.205 0.000 0.701 61 A CB 1.876 21.056 19.000 0.299 0.000 1.250 61 A HN 0.811 nan 8.150 nan 0.000 0.412 62 R N 1.402 121.985 120.500 0.140 0.000 2.686 62 R HA 0.727 5.066 4.340 -0.001 0.000 0.283 62 R C -0.230 175.728 176.300 -0.571 0.000 0.978 62 R CA 0.056 56.042 56.100 -0.190 0.000 0.897 62 R CB 2.202 32.444 30.300 -0.096 0.000 1.192 62 R HN 1.337 nan 8.270 nan 0.000 0.457 63 G N 0.204 108.116 108.800 -1.480 0.000 2.608 63 G HA2 0.465 4.425 3.960 -0.001 0.000 0.291 63 G HA3 0.465 4.425 3.960 -0.001 0.000 0.291 63 G C -1.784 172.148 174.900 -1.614 0.000 1.425 63 G CA -0.381 43.674 45.100 -1.742 0.000 0.787 63 G HN 0.526 nan 8.290 nan 0.000 0.484 64 S N -1.116 114.004 115.700 -0.968 0.000 2.537 64 S HA 0.772 5.241 4.470 -0.001 0.000 0.271 64 S C -1.584 172.953 174.600 -0.105 0.000 1.148 64 S CA -0.664 57.275 58.200 -0.434 0.000 0.868 64 S CB 1.252 64.297 63.200 -0.258 0.000 1.115 64 S HN 0.709 nan 8.310 nan 0.000 0.461 65 I N 3.158 123.750 120.570 0.037 0.000 2.607 65 I HA 0.483 4.653 4.170 -0.001 0.000 0.290 65 I C -1.059 175.093 176.117 0.058 0.000 1.129 65 I CA -0.886 60.487 61.300 0.122 0.000 1.042 65 I CB 2.282 40.400 38.000 0.196 0.000 1.242 65 I HN 0.405 nan 8.210 nan 0.000 0.421 66 V N 4.136 124.089 119.914 0.066 0.000 2.581 66 V HA 1.002 5.122 4.120 -0.001 0.000 0.303 66 V C 0.325 176.247 176.094 -0.286 0.000 1.041 66 V CA -0.256 62.033 62.300 -0.018 0.000 0.907 66 V CB 1.651 33.541 31.823 0.111 0.000 0.994 66 V HN 1.028 nan 8.190 nan 0.000 0.442 67 G N 2.598 111.040 108.800 -0.595 0.000 2.320 67 G HA2 0.248 4.208 3.960 -0.001 0.000 0.296 67 G HA3 0.248 4.208 3.960 -0.001 0.000 0.296 67 G C -0.809 173.590 174.900 -0.834 0.000 1.306 67 G CA -0.262 44.000 45.100 -1.397 0.000 0.836 67 G HN 0.704 nan 8.290 nan 0.000 0.517 68 N N -0.577 117.602 118.700 -0.868 0.000 2.376 68 N HA 0.239 4.979 4.740 -0.001 0.000 0.249 68 N C 0.323 175.769 175.510 -0.107 0.000 1.140 68 N CA -0.315 52.572 53.050 -0.271 0.000 0.870 68 N CB -0.104 38.370 38.487 -0.021 0.000 1.124 68 N HN 0.383 nan 8.380 nan 0.000 0.505 69 M N 0.630 120.187 119.600 -0.073 0.000 2.248 69 M HA 0.067 4.546 4.480 -0.001 0.000 0.345 69 M C 1.376 177.815 176.300 0.232 0.000 1.243 69 M CA 0.021 55.380 55.300 0.099 0.000 1.090 69 M CB 0.610 33.312 32.600 0.170 0.000 1.683 69 M HN 0.273 nan 8.290 nan 0.000 0.450 70 S N 2.292 118.125 115.700 0.222 0.000 2.503 70 S HA 0.204 4.674 4.470 -0.001 0.000 0.217 70 S C 0.479 175.323 174.600 0.407 0.000 0.999 70 S CA -0.301 58.056 58.200 0.262 0.000 0.914 70 S CB -0.051 63.233 63.200 0.139 0.000 0.782 70 S HN 0.785 nan 8.310 nan 0.000 0.520 71 R N -0.275 120.394 120.500 0.282 0.000 2.764 71 R HA 0.728 5.068 4.340 -0.001 0.000 0.270 71 R C -1.490 174.732 176.300 -0.130 0.000 1.014 71 R CA -1.022 55.096 56.100 0.029 0.000 0.904 71 R CB 0.914 31.193 30.300 -0.035 0.000 1.236 71 R HN 0.285 nan 8.270 nan 0.000 0.466 72 F N -1.584 118.030 119.950 -0.561 0.000 2.741 72 F HA 0.753 5.280 4.527 -0.001 0.000 0.313 72 F C -2.081 173.514 175.800 -0.342 0.000 1.153 72 F CA -1.192 56.526 58.000 -0.469 0.000 0.931 72 F CB 1.410 40.018 39.000 -0.653 0.000 1.335 72 F HN 0.246 nan 8.300 nan 0.000 0.460 73 V N 2.275 121.940 119.914 -0.415 0.000 2.623 73 V HA 0.403 4.522 4.120 -0.001 0.000 0.304 73 V C -1.562 174.492 176.094 -0.068 0.000 1.054 73 V CA -0.556 61.493 62.300 -0.419 0.000 0.882 73 V CB 1.722 33.354 31.823 -0.317 0.000 1.002 73 V HN 0.762 nan 8.190 nan 0.000 0.424 74 F N 4.200 124.069 119.950 -0.136 0.000 2.361 74 F HA 0.629 5.155 4.527 -0.001 0.000 0.364 74 F C -0.066 175.593 175.800 -0.236 0.000 1.120 74 F CA -0.531 57.399 58.000 -0.116 0.000 1.102 74 F CB 1.045 40.065 39.000 0.034 0.000 1.183 74 F HN 0.549 nan 8.300 nan 0.000 0.476 75 D N 8.810 128.809 120.400 -0.668 0.000 2.441 75 D HA 0.282 4.921 4.640 -0.001 0.000 0.287 75 D C -2.910 172.951 176.300 -0.731 0.000 1.198 75 D CA -2.263 51.377 54.000 -0.599 0.000 0.894 75 D CB 1.054 41.560 40.800 -0.490 0.000 1.070 75 D HN 0.165 nan 8.370 nan 0.000 0.499 76 P HA 0.290 nan 4.420 nan 0.000 0.280 76 P C -0.735 176.325 177.300 -0.400 0.000 1.244 76 P CA -0.536 62.189 63.100 -0.625 0.000 0.784 76 P CB 1.530 32.878 31.700 -0.586 0.000 0.913 77 K N 1.583 121.810 120.400 -0.290 0.000 2.375 77 K HA 0.706 5.025 4.320 -0.001 0.000 0.249 77 K C -0.534 175.944 176.600 -0.204 0.000 0.942 77 K CA -0.737 55.417 56.287 -0.222 0.000 0.806 77 K CB 2.040 34.451 32.500 -0.149 0.000 1.227 77 K HN 0.427 nan 8.250 nan 0.000 0.430 78 A N 1.488 124.145 122.820 -0.272 0.000 2.290 78 A HA 0.362 4.682 4.320 -0.001 0.000 0.310 78 A C -0.957 176.188 177.584 -0.731 0.000 1.202 78 A CA -0.274 51.493 52.037 -0.450 0.000 0.837 78 A CB 0.384 19.189 19.000 -0.325 0.000 1.139 78 A HN 0.626 nan 8.150 nan 0.000 0.509 79 D N 1.664 121.600 120.400 -0.772 0.000 2.344 79 D HA 0.375 5.015 4.640 -0.001 0.000 0.239 79 D C -0.884 175.117 176.300 -0.498 0.000 1.064 79 D CA -0.171 53.491 54.000 -0.564 0.000 0.829 79 D CB 0.654 41.252 40.800 -0.337 0.000 1.129 79 D HN 0.411 nan 8.370 nan 0.000 0.506 80 Y N 1.532 121.721 120.300 -0.185 0.000 2.583 80 Y HA 0.361 4.911 4.550 -0.000 0.000 0.294 80 Y C 1.355 177.203 175.900 -0.088 0.000 1.170 80 Y CA -0.728 57.295 58.100 -0.127 0.000 1.265 80 Y CB 0.107 38.527 38.460 -0.067 0.000 1.119 80 Y HN 0.604 nan 8.280 nan 0.000 0.522 81 G N -0.011 108.790 108.800 0.001 0.000 2.828 81 G HA2 0.203 4.163 3.960 -0.001 0.000 0.262 81 G HA3 0.203 4.163 3.960 -0.001 0.000 0.262 81 G C 0.817 175.712 174.900 -0.008 0.000 1.033 81 G CA 0.070 45.166 45.100 -0.007 0.000 1.248 81 G HN 1.117 nan 8.290 nan 0.000 0.551 82 G N -1.178 107.596 108.800 -0.043 0.000 2.659 82 G HA2 0.053 4.013 3.960 -0.001 0.000 0.212 82 G HA3 0.053 4.013 3.960 -0.001 0.000 0.212 82 G C 0.900 175.774 174.900 -0.044 0.000 1.226 82 G CA 1.159 46.235 45.100 -0.041 0.000 0.739 82 G HN 2.241 nan 8.290 nan 0.000 0.528 83 V N 1.278 121.184 119.914 -0.013 0.000 2.864 83 V HA 0.934 5.054 4.120 -0.001 0.000 0.314 83 V C 0.566 176.629 176.094 -0.052 0.000 1.073 83 V CA 1.044 63.340 62.300 -0.007 0.000 0.956 83 V CB 1.675 33.527 31.823 0.048 0.000 1.023 83 V HN 1.730 nan 8.190 nan 0.000 0.435 84 G N 4.010 112.737 108.800 -0.121 0.000 2.871 84 G HA2 0.776 4.736 3.960 -0.001 0.000 0.282 84 G HA3 0.776 4.736 3.960 -0.001 0.000 0.282 84 G C -1.249 173.536 174.900 -0.192 0.000 1.212 84 G CA -0.003 44.881 45.100 -0.360 0.000 0.812 84 G HN 1.074 nan 8.290 nan 0.000 0.547 85 E N -0.883 119.167 120.200 -0.251 0.000 2.401 85 E HA 0.333 4.683 4.350 -0.001 0.000 0.280 85 E C -1.579 174.941 176.600 -0.134 0.000 1.039 85 E CA -1.060 55.284 56.400 -0.092 0.000 0.814 85 E CB 0.826 30.549 29.700 0.039 0.000 1.275 85 E HN 0.220 nan 8.360 nan 0.000 0.448 86 N N 0.762 119.394 118.700 -0.112 0.000 2.508 86 N HA 0.298 5.038 4.740 -0.001 0.000 0.264 86 N C -0.684 174.606 175.510 -0.366 0.000 1.216 86 N CA 0.036 52.919 53.050 -0.278 0.000 0.943 86 N CB 0.530 38.814 38.487 -0.339 0.000 1.113 86 N HN 0.379 nan 8.380 nan 0.000 0.447 87 L N 1.837 122.770 121.223 -0.483 0.000 2.334 87 L HA 0.436 4.776 4.340 -0.001 0.000 0.272 87 L C -0.878 175.605 176.870 -0.644 0.000 1.020 87 L CA -0.823 53.805 54.840 -0.353 0.000 0.812 87 L CB 0.889 42.859 42.059 -0.148 0.000 1.264 87 L HN 0.419 nan 8.230 nan 0.000 0.439 88 Y N 1.483 121.793 120.300 0.016 0.000 2.326 88 Y HA 0.487 5.037 4.550 -0.000 0.000 0.331 88 Y C -0.035 175.895 175.900 0.049 0.000 0.962 88 Y CA -0.974 57.141 58.100 0.024 0.000 1.167 88 Y CB 1.951 40.418 38.460 0.010 0.000 1.148 88 Y HN 0.239 nan 8.280 nan 0.000 0.463 89 V N 0.384 120.403 119.914 0.175 0.000 2.667 89 V HA 0.502 4.622 4.120 -0.001 0.000 0.308 89 V C -0.022 176.162 176.094 0.150 0.000 1.048 89 V CA -0.780 61.614 62.300 0.157 0.000 0.928 89 V CB 1.618 33.545 31.823 0.173 0.000 1.004 89 V HN 0.832 nan 8.190 nan 0.000 0.444 90 H N 2.935 122.033 119.070 0.046 0.000 2.790 90 H HA 0.309 4.865 4.556 -0.001 0.000 0.358 90 H C 1.268 176.608 175.328 0.020 0.000 1.103 90 H CA 0.679 56.745 56.048 0.031 0.000 1.426 90 H CB 2.058 31.827 29.762 0.010 0.000 1.424 90 H HN 1.021 nan 8.280 nan 0.000 0.599 91 A N 4.031 126.714 122.820 -0.228 0.000 2.024 91 A HA -0.177 4.142 4.320 -0.001 0.000 0.220 91 A C 1.823 179.476 177.584 0.114 0.000 1.164 91 A CA 1.572 53.583 52.037 -0.044 0.000 0.643 91 A CB -0.137 18.797 19.000 -0.110 0.000 0.806 91 A HN 0.759 nan 8.150 nan 0.000 0.451 92 D N 0.230 120.856 120.400 0.376 0.000 2.310 92 D HA -0.067 4.572 4.640 -0.001 0.000 0.212 92 D C 0.433 176.790 176.300 0.094 0.000 0.965 92 D CA 0.936 55.064 54.000 0.213 0.000 0.879 92 D CB -0.229 40.668 40.800 0.162 0.000 0.921 92 D HN 0.378 nan 8.370 nan 0.000 0.510 93 D N -0.378 120.076 120.400 0.089 0.000 2.328 93 D HA 0.051 4.691 4.640 -0.001 0.000 0.226 93 D C -0.227 176.040 176.300 -0.054 0.000 1.066 93 D CA 0.158 54.171 54.000 0.021 0.000 0.861 93 D CB 0.834 41.653 40.800 0.033 0.000 0.912 93 D HN -0.018 nan 8.370 nan 0.000 0.521 94 V N 0.788 120.653 119.914 -0.081 0.000 2.577 94 V HA 0.326 4.446 4.120 -0.001 0.000 0.303 94 V C -0.380 175.653 176.094 -0.102 0.000 1.042 94 V CA -0.833 61.354 62.300 -0.188 0.000 0.872 94 V CB 2.664 34.300 31.823 -0.311 0.000 0.998 94 V HN -0.138 nan 8.190 nan 0.000 0.423 95 E N 4.013 124.145 120.200 -0.114 0.000 2.218 95 E HA 0.515 4.865 4.350 -0.001 0.000 0.263 95 E C -1.682 174.867 176.600 -0.085 0.000 0.879 95 E CA -0.546 55.813 56.400 -0.069 0.000 0.762 95 E CB 2.864 32.531 29.700 -0.055 0.000 1.166 95 E HN 0.511 nan 8.360 nan 0.000 0.415 96 F N 2.991 122.782 119.950 -0.265 0.000 2.507 96 F HA 0.442 4.969 4.527 -0.001 0.000 0.325 96 F C -1.263 174.449 175.800 -0.146 0.000 1.116 96 F CA -0.951 56.851 58.000 -0.330 0.000 0.930 96 F CB 1.279 39.958 39.000 -0.535 0.000 1.146 96 F HN 0.169 nan 8.300 nan 0.000 0.447 97 V N 7.541 126.988 119.914 -0.777 0.000 2.325 97 V HA 0.331 4.450 4.120 -0.001 0.000 0.280 97 V C -2.277 173.225 176.094 -0.986 0.000 1.016 97 V CA -2.056 59.867 62.300 -0.628 0.000 0.818 97 V CB 1.046 32.673 31.823 -0.326 0.000 1.019 97 V HN 0.642 nan 8.190 nan 0.000 0.434 98 P HA 0.088 nan 4.420 nan 0.000 0.261 98 P C 1.173 178.269 177.300 -0.339 0.000 1.165 98 P CA 1.721 64.431 63.100 -0.651 0.000 0.759 98 P CB 0.479 32.065 31.700 -0.190 0.000 0.772 99 G N 2.511 111.184 108.800 -0.212 0.000 2.212 99 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.266 99 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.266 99 G C 0.803 175.628 174.900 -0.125 0.000 0.978 99 G CA 0.641 45.676 45.100 -0.107 0.000 0.632 99 G HN 0.565 nan 8.290 nan 0.000 0.537 100 E N -0.935 119.139 120.200 -0.210 0.000 2.629 100 E HA 0.376 4.726 4.350 -0.001 0.000 0.197 100 E C 0.907 177.408 176.600 -0.165 0.000 0.955 100 E CA 0.722 57.033 56.400 -0.148 0.000 1.191 100 E CB 0.803 30.427 29.700 -0.126 0.000 1.175 100 E HN 0.791 nan 8.360 nan 0.000 0.501 101 S N -0.170 115.396 115.700 -0.223 0.000 2.611 101 S HA 0.502 4.972 4.470 -0.001 0.000 0.268 101 S C -1.791 172.756 174.600 -0.089 0.000 1.156 101 S CA -1.021 57.101 58.200 -0.131 0.000 0.817 101 S CB 1.819 64.963 63.200 -0.093 0.000 1.122 101 S HN 0.081 nan 8.310 nan 0.000 0.466 102 L N 1.184 122.415 121.223 0.013 0.000 2.439 102 L HA 0.660 4.999 4.340 -0.001 0.000 0.270 102 L C -1.643 175.271 176.870 0.073 0.000 0.972 102 L CA -0.276 54.590 54.840 0.044 0.000 0.836 102 L CB 1.433 43.525 42.059 0.055 0.000 1.255 102 L HN 1.001 nan 8.230 nan 0.000 0.404 103 K N 4.859 125.265 120.400 0.010 0.000 2.422 103 K HA 0.594 4.914 4.320 -0.001 0.000 0.251 103 K C -1.606 175.021 176.600 0.046 0.000 0.933 103 K CA -0.556 55.708 56.287 -0.038 0.000 0.798 103 K CB 2.505 34.927 32.500 -0.129 0.000 1.238 103 K HN 0.574 nan 8.250 nan 0.000 0.428 104 W N 0.589 121.793 121.300 -0.161 0.000 2.864 104 W HA 0.580 5.240 4.660 -0.001 0.000 0.343 104 W C -0.628 175.836 176.519 -0.092 0.000 1.109 104 W CA -0.749 56.460 57.345 -0.227 0.000 1.192 104 W CB 0.912 30.176 29.460 -0.328 0.000 1.426 104 W HN 0.433 nan 8.180 nan 0.000 0.529 105 N N 2.188 120.951 118.700 0.105 0.000 2.697 105 N HA 0.154 4.894 4.740 -0.001 0.000 0.253 105 N C -1.804 173.751 175.510 0.075 0.000 1.604 105 N CA -0.376 52.708 53.050 0.058 0.000 0.772 105 N CB 0.744 39.236 38.487 0.009 0.000 1.267 105 N HN 0.360 nan 8.380 nan 0.000 0.510 106 V N 2.316 122.310 119.914 0.134 0.000 2.529 106 V HA 0.259 4.379 4.120 -0.001 0.000 0.292 106 V C 0.603 176.614 176.094 -0.139 0.000 1.028 106 V CA 0.286 62.606 62.300 0.034 0.000 1.074 106 V CB 0.128 32.010 31.823 0.099 0.000 0.958 106 V HN 0.338 nan 8.190 nan 0.000 0.481 107 R N 3.912 124.256 120.500 -0.260 0.000 2.686 107 R HA 0.450 4.790 4.340 -0.001 0.000 0.283 107 R C 0.326 176.209 176.300 -0.694 0.000 0.978 107 R CA -0.886 54.862 56.100 -0.585 0.000 0.897 107 R CB 1.171 31.364 30.300 -0.178 0.000 1.192 107 R HN 0.712 nan 8.270 nan 0.000 0.457 108 N N 1.139 119.071 118.700 -1.280 0.000 2.721 108 N HA -0.210 4.530 4.740 -0.001 0.000 0.249 108 N C -0.926 174.371 175.510 -0.355 0.000 1.072 108 N CA 0.624 53.305 53.050 -0.615 0.000 0.710 108 N CB -0.496 37.852 38.487 -0.232 0.000 0.993 108 N HN 0.320 nan 8.380 nan 0.000 0.547 109 L N 1.902 122.891 121.223 -0.391 0.000 2.295 109 L HA 0.217 4.557 4.340 -0.001 0.000 0.288 109 L C 0.051 176.842 176.870 -0.133 0.000 1.079 109 L CA -0.269 54.457 54.840 -0.190 0.000 0.830 109 L CB 0.424 42.391 42.059 -0.154 0.000 1.200 109 L HN -0.012 nan 8.230 nan 0.000 0.438 110 D N 4.155 124.518 120.400 -0.063 0.000 2.533 110 D HA 0.203 4.843 4.640 -0.001 0.000 0.236 110 D C -0.056 176.247 176.300 0.006 0.000 1.137 110 D CA 0.656 54.642 54.000 -0.022 0.000 0.867 110 D CB 1.007 41.814 40.800 0.011 0.000 1.170 110 D HN 0.415 nan 8.370 nan 0.000 0.474 111 V N -0.909 119.009 119.914 0.008 0.000 3.078 111 V HA 0.528 4.648 4.120 -0.001 0.000 0.311 111 V C -0.061 176.109 176.094 0.127 0.000 1.138 111 V CA -1.257 61.097 62.300 0.090 0.000 1.007 111 V CB 1.927 33.721 31.823 -0.048 0.000 1.045 111 V HN 0.355 nan 8.190 nan 0.000 0.432 112 M N 2.099 121.832 119.600 0.223 0.000 2.228 112 M HA 0.352 4.831 4.480 -0.001 0.000 0.326 112 M C -1.635 174.743 176.300 0.129 0.000 1.122 112 M CA -1.257 54.108 55.300 0.109 0.000 1.161 112 M CB 1.178 33.759 32.600 -0.031 0.000 1.437 112 M HN 0.474 nan 8.290 nan 0.000 0.465 113 P HA -0.110 nan 4.420 nan 0.000 0.216 113 P C 0.947 178.297 177.300 0.084 0.000 1.150 113 P CA 1.395 64.535 63.100 0.066 0.000 0.837 113 P CB -0.081 31.633 31.700 0.022 0.000 0.786 114 I N -2.713 117.843 120.570 -0.023 0.000 3.010 114 I HA -0.136 4.033 4.170 -0.001 0.000 0.271 114 I C 1.038 177.263 176.117 0.181 0.000 1.293 114 I CA 0.004 61.269 61.300 -0.057 0.000 1.452 114 I CB -0.995 36.770 38.000 -0.393 0.000 1.082 114 I HN -0.121 nan 8.210 nan 0.000 0.484 115 F N 2.839 122.899 119.950 0.183 0.000 2.593 115 F HA -0.103 4.423 4.527 -0.001 0.000 0.393 115 F C 1.343 177.261 175.800 0.197 0.000 1.037 115 F CA 0.834 59.023 58.000 0.314 0.000 1.195 115 F CB 0.380 39.508 39.000 0.214 0.000 1.034 115 F HN 0.042 nan 8.300 nan 0.000 0.552 116 E N 1.922 122.028 120.200 -0.156 0.000 2.175 116 E HA 0.088 4.438 4.350 -0.001 0.000 0.193 116 E C 0.365 176.895 176.600 -0.116 0.000 0.962 116 E CA 0.757 57.130 56.400 -0.046 0.000 0.981 116 E CB 0.478 30.146 29.700 -0.053 0.000 1.093 116 E HN 0.676 nan 8.360 nan 0.000 0.483 117 T N -1.346 112.983 114.554 -0.375 0.000 2.831 117 T HA 0.520 4.869 4.350 -0.001 0.000 0.287 117 T C -1.124 173.369 174.700 -0.346 0.000 1.070 117 T CA -0.892 61.104 62.100 -0.172 0.000 1.010 117 T CB 1.334 70.177 68.868 -0.042 0.000 1.264 117 T HN 0.019 nan 8.240 nan 0.000 0.532 118 L N 1.664 122.897 121.223 0.017 0.000 2.280 118 L HA 0.785 5.124 4.340 -0.001 0.000 0.287 118 L C -0.162 176.704 176.870 -0.006 0.000 1.023 118 L CA -0.654 54.223 54.840 0.062 0.000 0.819 118 L CB 0.421 42.611 42.059 0.218 0.000 1.212 118 L HN 0.992 nan 8.230 nan 0.000 0.420 119 A N 5.674 128.459 122.820 -0.058 0.000 2.253 119 A HA 0.586 4.906 4.320 -0.001 0.000 0.316 119 A C -1.027 176.527 177.584 -0.050 0.000 1.327 119 A CA -0.448 51.610 52.037 0.035 0.000 0.917 119 A CB 0.329 19.385 19.000 0.092 0.000 1.162 119 A HN 0.674 nan 8.150 nan 0.000 0.535 120 L N 3.356 124.524 121.223 -0.093 0.000 2.277 120 L HA 0.461 4.800 4.340 -0.001 0.000 0.284 120 L C 0.331 176.898 176.870 -0.504 0.000 1.028 120 L CA -0.219 54.396 54.840 -0.374 0.000 0.835 120 L CB 0.902 42.716 42.059 -0.408 0.000 1.215 120 L HN 0.737 nan 8.230 nan 0.000 0.425 121 R N 5.477 125.480 120.500 -0.828 0.000 2.297 121 R HA 0.704 5.044 4.340 -0.001 0.000 0.308 121 R C -1.614 174.216 176.300 -0.783 0.000 1.029 121 R CA -0.455 54.934 56.100 -1.185 0.000 0.929 121 R CB 0.642 29.948 30.300 -1.656 0.000 1.046 121 R HN 0.727 nan 8.270 nan 0.000 0.461 122 L N 4.602 125.456 121.223 -0.615 0.000 2.370 122 L HA 0.574 4.914 4.340 -0.001 0.000 0.266 122 L C -0.976 175.689 176.870 -0.343 0.000 1.002 122 L CA -1.288 53.303 54.840 -0.414 0.000 0.818 122 L CB 2.231 44.097 42.059 -0.323 0.000 1.325 122 L HN 0.472 nan 8.230 nan 0.000 0.418 123 V N 4.001 123.761 119.914 -0.256 0.000 2.482 123 V HA 0.572 4.692 4.120 -0.001 0.000 0.295 123 V C -1.187 174.807 176.094 -0.168 0.000 1.026 123 V CA -0.274 61.898 62.300 -0.213 0.000 0.856 123 V CB 1.659 33.365 31.823 -0.195 0.000 1.001 123 V HN 0.604 nan 8.190 nan 0.000 0.424 124 L N 6.280 127.393 121.223 -0.184 0.000 2.305 124 L HA 0.609 4.948 4.340 -0.001 0.000 0.284 124 L C 0.585 177.419 176.870 -0.060 0.000 1.013 124 L CA -0.617 54.139 54.840 -0.140 0.000 0.819 124 L CB 1.697 43.569 42.059 -0.311 0.000 1.227 124 L HN 0.732 nan 8.230 nan 0.000 0.417 125 Q N 2.585 122.378 119.800 -0.012 0.000 2.461 125 Q HA -0.281 4.059 4.340 -0.001 0.000 0.264 125 Q C 1.129 177.132 176.000 0.005 0.000 1.085 125 Q CA 1.206 57.021 55.803 0.019 0.000 1.006 125 Q CB -1.021 27.751 28.738 0.056 0.000 1.437 125 Q HN 1.242 nan 8.270 nan 0.000 0.514 126 G N -0.820 107.961 108.800 -0.032 0.000 2.234 126 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.235 126 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.235 126 G C -0.213 174.677 174.900 -0.017 0.000 0.997 126 G CA 0.115 45.198 45.100 -0.028 0.000 0.623 126 G HN 0.360 nan 8.290 nan 0.000 0.514 127 D N 1.052 121.451 120.400 -0.002 0.000 2.277 127 D HA 0.481 5.121 4.640 -0.001 0.000 0.249 127 D C 0.499 176.773 176.300 -0.043 0.000 1.134 127 D CA -0.032 53.986 54.000 0.030 0.000 0.863 127 D CB 2.028 42.916 40.800 0.148 0.000 1.143 127 D HN 0.152 nan 8.370 nan 0.000 0.458 128 V N 4.061 123.965 119.914 -0.016 0.000 2.465 128 V HA 0.436 4.556 4.120 -0.001 0.000 0.279 128 V C 0.566 176.658 176.094 -0.004 0.000 1.045 128 V CA -0.546 61.714 62.300 -0.066 0.000 0.938 128 V CB 0.958 32.766 31.823 -0.025 0.000 0.986 128 V HN 0.385 nan 8.190 nan 0.000 0.467 129 I N 0.540 121.049 120.570 -0.102 0.000 2.722 129 I HA 0.633 4.803 4.170 -0.001 0.000 0.295 129 I C -1.747 174.332 176.117 -0.064 0.000 1.161 129 I CA -0.772 60.545 61.300 0.028 0.000 1.032 129 I CB 2.123 40.144 38.000 0.035 0.000 1.244 129 I HN 0.509 nan 8.210 nan 0.000 0.421 130 W N 5.383 126.662 121.300 -0.035 0.000 2.520 130 W HA 0.743 5.402 4.660 -0.001 0.000 0.323 130 W C -0.995 175.506 176.519 -0.029 0.000 1.062 130 W CA -0.508 56.799 57.345 -0.063 0.000 1.215 130 W CB 1.775 31.198 29.460 -0.061 0.000 1.340 130 W HN 0.274 nan 8.180 nan 0.000 0.516 131 L N 2.572 123.897 121.223 0.170 0.000 2.323 131 L HA 0.653 4.993 4.340 -0.001 0.000 0.265 131 L C -0.209 176.741 176.870 0.134 0.000 1.012 131 L CA -1.287 53.637 54.840 0.140 0.000 0.820 131 L CB 1.891 44.016 42.059 0.111 0.000 1.334 131 L HN 0.400 nan 8.230 nan 0.000 0.427 132 R N 0.397 120.973 120.500 0.126 0.000 2.744 132 R HA 0.790 5.129 4.340 -0.001 0.000 0.279 132 R C -1.843 174.530 176.300 0.121 0.000 0.977 132 R CA -0.424 55.737 56.100 0.101 0.000 0.906 132 R CB 1.793 32.137 30.300 0.073 0.000 1.197 132 R HN 0.716 nan 8.270 nan 0.000 0.463 133 c N 4.312 122.986 118.600 0.123 0.000 2.516 133 c HA 0.559 5.128 4.570 -0.001 0.000 0.338 133 c C -1.137 173.050 174.090 0.161 0.000 1.132 133 c CA -0.408 56.017 56.329 0.160 0.000 1.310 133 c CB 1.079 43.714 42.510 0.209 0.000 1.898 133 c HN 0.601 nan 8.230 nan 0.000 0.452 134 V N 8.125 128.129 119.914 0.150 0.000 2.407 134 V HA 0.386 4.506 4.120 -0.001 0.000 0.278 134 V C -1.953 174.253 176.094 0.187 0.000 1.037 134 V CA -1.234 61.158 62.300 0.154 0.000 0.900 134 V CB 1.444 33.335 31.823 0.112 0.000 0.983 134 V HN 0.781 nan 8.190 nan 0.000 0.459 135 P HA 0.136 nan 4.420 nan 0.000 0.266 135 P C 0.375 177.788 177.300 0.188 0.000 1.195 135 P CA 0.138 63.377 63.100 0.232 0.000 0.768 135 P CB 0.992 32.846 31.700 0.256 0.000 0.838 136 E N 1.767 122.084 120.200 0.194 0.000 2.068 136 E HA 0.183 4.532 4.350 -0.001 0.000 0.201 136 E C 0.443 177.103 176.600 0.100 0.000 0.947 136 E CA 0.246 56.725 56.400 0.132 0.000 0.909 136 E CB -0.027 29.740 29.700 0.112 0.000 1.015 136 E HN 0.294 nan 8.360 nan 0.000 0.484 137 L N 0.000 121.210 121.223 -0.022 0.000 2.949 137 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 137 L CA 0.000 54.776 54.840 -0.106 0.000 0.813 137 L CB 0.000 41.976 42.059 -0.138 0.000 0.961 137 L HN 0.000 nan 8.230 nan 0.000 0.502